4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide

C19H26BrN3O3 — CID 92723683

IUPAC4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESO=C(CCN(C[C@H]1CCCO1)C(=O)c1ccc(Br)cc1)N1CCNCC1
InChIInChI=1S/C19H26BrN3O3/c20-16-5-3-15(4-6-16)19(25)23(14-17-2-1-13-26-17)10-7-18(24)22-11-8-21-9-12-22/h3-6,17,21H,1-2,7-14H2/t17-/m1/s1
InChIKeyPWFSYEQBPJVHLN-QGZVFWFLSA-N
MW424.34 g/mol
LogP1.89
Rot. Bonds6

About 4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide

4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (PubChem CID 92723683) has the molecular formula C19H26BrN3O3 and a molecular weight of 424.34 g/mol. Its IUPAC name is 4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
PubChem CID92723683
Molecular FormulaC19H26BrN3O3
Molecular Weight424.34 g/mol
Exact Mass423.12
IUPAC Name4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESO=C(CCN(C[C@H]1CCCO1)C(=O)c1ccc(Br)cc1)N1CCNCC1
InChIInChI=1S/C19H26BrN3O3/c20-16-5-3-15(4-6-16)19(25)23(14-17-2-1-13-26-17)10-7-18(24)22-11-8-21-9-12-22/h3-6,17,21H,1-2,7-14H2/t17-/m1/s1
InChIKeyPWFSYEQBPJVHLN-QGZVFWFLSA-N
XLogP1.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779448
4-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 92746827
3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 92501839
4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146071292
4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779713
4-bromo-N-(2-methoxyethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779430
4-bromo-N-cyclopentyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779320
4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 93057932
4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779515
N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 20971250
4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057504
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 94078074

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The IUPAC name of 4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (CID 92723683) is 4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The canonical SMILES for 4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is O=C(CCN(C[C@H]1CCCO1)C(=O)c1ccc(Br)cc1)N1CCNCC1.
What is the InChIKey of 4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The InChIKey is PWFSYEQBPJVHLN-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26BrN3O3/c20-16-5-3-15(4-6-16)19(25)23(14-17-2-1-13-26-17)10-7-18(24)22-11-8-21-9-12-22/h3-6,17,21H,1-2,7-14H2/t17-/m1/s1.
What are the key properties of 4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide has a molecular weight of 424.34 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is sourced from PubChem (CID 92723683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).